Chem
J-GLOBAL ID：200907069251460671   Nikkaji number：J1.949.944H

K-95-5076

3,12-ジイソブチル-4,15,18,20-テトラメチル-6-[[1-(1-オキシラニル-1-メチルエチル)-1H-インドール-3-イル]ヒドロキシメチル]-9-[(Z)-2-ブテニル]-13,17-カルボニル-23-(3-ニトロ-4-ヒドロキシベンジル)-1,4,7,10,13,18,21-ヘプタアザシクロトリコサン-2,5,8,11,14,19,22-ヘプタオン
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C54H73N8[N+]O12[O-]
Molecular formula furigana： C54-H73-N9-O13
Molecular weight： 1056.228
InChI： InChI=1S/C54H73N9O13/c1-12-13-17-35-46(66)58-44(45(65)34-26-61(54(8,9)43-27-76-43)37-18-15-14-16-33(34)37)53(73)59(10)39(21-28(2)3)48(68)57-36(24-32-19-20-42(64)38(25-32)63(74)75)47(67)55-31(7)51(71)60(11)41-23-30(6)50(70)62(52(41)72)40(22-29(4)5)49(69)56-35/h12-16,18-20,25-26,28-31,35-36,39-41,43-45,64-65H,17,21-24,27H2,1-11H3,(H,55,67)(H,56,69)(H,57,68)(H,58,66)/b13-12-
InChI key： OJKWVLWJELMVJZ-SEYXRHQNSA-N
SMILES： C/C=C\CC1NC(=O)C(CC(C)C)N2C(=O)C(C)CC(N(C)C(=O)C(C)NC(=O)C(Cc3ccc(O)c(c3)[N+](=O)[O-])NC(=O)C(CC(C)C)N(C)C(=O)C(NC1=O)C(O)c1cn(c3ccccc13)C(C)(C)C1CO1)C2=O
Systematic name  (3)：
  • 3,12-ジイソブチル-4,15,18,20-テトラメチル-6-[[1-(1-オキシラニル-1-メチルエチル)-1H-インドール-3-イル]ヒドロキシメチル]-9-[(Z)-2-ブテニル]-13,17-カルボニル-23-(3-ニトロ-4-ヒドロキシベンジル)-1,4,7,10,13,18,21-ヘプタアザシクロトリコサン-2,5,8,11,14,19,22-ヘプタオン
  • 5-[(2Z)-ブタ-2-エン-1-イル]-8-[ヒドロキシ({1-[2-(オキシラン-2-イル)プロパン-2-イル]-1H-インドール-3-イル})メチル]-14-[(4-ヒドロキシ-3-ニトロフェニル)メチル]-10,17,19,22-テトラメチル-2,11-ビス(2-メチルプロピル)-1,4,7,10,13,16,19-ヘプタアザビシクロ[18.3.1]テトラコサン-3,6,9,12,15,18,23,24-オクタオン
  • 5-[(2Z)-but-2-en-1-yl]-8-[hydroxy({1-[2-(oxiran-2-yl)propan-2-yl]-1H-indol-3-yl})methyl]-14-[(4-hydroxy-3-nitrophenyl)methyl]-10,17,19,22-tetramethyl-2,11-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptaazabicyclo[18.3.1]tetracosan-3,6,9,12,15,18,23,24-octone
Other name (2)：
  • 3,12-Diisobutyl-4,15,18,20-tetramethyl-6-[[1-(1-oxiranyl-1-methylethyl)-1H-indole-3-yl]hydroxymethyl]-9-[(Z)-2-butenyl]-13,17-carbonyl-23-(3-nitro-4-hydroxybenzyl)-1,4,7,10,13,18,21-heptaazacyclotricosane-2,5,8,11,14,19,22-heptone
  • K-95-5076
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